Project ID: plumID:20.014
Source: PLUMED_input_files/AB42_and_10074_G5/plumed/CVs_drug.dat
#This is the metadynamics CV file for CVs involving the small molecule #BELOW ARE SOME CVS BETWEEN 14 regions and the ligand based on CA atoms mol: GROUP NDX_FILE=../system/index.ndx NDX_GROUP=ligan # AB42 region 1, res 1-3 COORDINATION GROUPA=5,17,27 GROUPB=mol R_0=1.0 NOPBC NLIST NL_CUTOFF=2.0 NL_STRIDE=20 LABEL=reg1 # AB42 region 2, res 4-6 COORDINATION GROUPA=42,62,86 GROUPB=mol R_0=1.0 NOPBC NLIST NL_CUTOFF=2.0 NL_STRIDE=20 LABEL=reg2 # AB42 region 3, res 7-9 COORDINATION GROUPA=103,115,126 GROUPB=mol R_0=1.0 NOPBC NLIST NL_CUTOFF=2.0 NL_STRIDE=20 LABEL=reg3 # AB42 region 4, res 10-12 COORDINATION GROUPA=133,154,169 GROUPB=mol R_0=1.0 NOPBC NLIST NL_CUTOFF=2.0 NL_STRIDE=20 LABEL=reg4 # AB42 region 5, res 13-15 COORDINATION GROUPA=185,202,219 GROUPB=mol R_0=1.0 NOPBC NLIST NL_CUTOFF=2.0 NL_STRIDE=20 LABEL=reg5 # AB42 region 6, res 16-18 COORDINATION GROUPA=236,258,277 GROUPB=mol R_0=1.0 NOPBC NLIST NL_CUTOFF=2.0 NL_STRIDE=20 LABEL=reg6 # AB42 region 7, res 19-21 COORDINATION GROUPA=293,313,333 GROUPB=mol R_0=1.0 NOPBC NLIST NL_CUTOFF=2.0 NL_STRIDE=20 LABEL=reg7 # AB42 region 8, res 22-24 COORDINATION GROUPA=343,358,370 GROUPB=mol R_0=1.0 NOPBC NLIST NL_CUTOFF=2.0 NL_STRIDE=20 LABEL=reg8 # AB42 region 9, res 25-27 COORDINATION GROUPA=386,393,404 GROUPB=mol R_0=1.0 NOPBC NLIST NL_CUTOFF=2.0 NL_STRIDE=20 LABEL=reg9 # AB42 region 10, res 28-30 COORDINATION GROUPA=418,440,447 GROUPB=mol R_0=1.0 NOPBC NLIST NL_CUTOFF=2.0 NL_STRIDE=20 LABEL=reg10 # AB42 region 11, res 31-33 COORDINATION GROUPA=457,476,495 GROUPB=mol R_0=1.0 NOPBC NLIST NL_CUTOFF=2.0 NL_STRIDE=20 LABEL=reg11 # AB42 region 12, res 34-36 COORDINATION GROUPA=502,521,538 GROUPB=mol R_0=1.0 NOPBC NLIST NL_CUTOFF=2.0 NL_STRIDE=20 LABEL=reg12 # AB42 region 13, res 37-39 COORDINATION GROUPA=554,561,568 GROUPB=mol R_0=1.0 NOPBC NLIST NL_CUTOFF=2.0 NL_STRIDE=20 LABEL=reg13 # AB42 region 14, res 40-42 COORDINATION GROUPA=584,600,619 GROUPB=mol R_0=1.0 NOPBC NLIST NL_CUTOFF=2.0 NL_STRIDE=20 LABEL=reg14 # Ligand soft dihedrals ligtor1: TORSION ATOMS=641,628,629,640 NOPBC ligtor2: TORSION ATOMS=642,641,628,629 NOPBC ligtor3: TORSION ATOMS=634,635,636,637 NOPBC ligtor4: TORSION ATOMS=641,646,647,648 NOPBC